Structure of Large Clusters

Clusters, owing to their finite size and lack of translational periodicity, can exhibit structures with symmetries not permitted in bulk, such as the Mackay icosahedron (right). In our group we have developed methods to examine how the structure of large clusters depends on both size and temperature. The project would involve applying these methods to sodium clusters, since there is an interesting array of experimental information on this system, and because it is not yet understood how the cluster structure evolves with size for a material, such as sodium, whose stable bulk phase is body-centred cubic.

• J.P.K. Doye and F. Calvo, J. Chem. Phys. 116, 8307-8317 (2002)
  Entropic effects on the structure of Lennard-Jones clusters
• J.P.K. Doye and F. Calvo, Phys. Rev. Lett. 86, 3570-3573 (2001)
  Entropic effects on the size dependence of cluster structure